Mrv1572004251602382D          

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M  END
> <DATABASE_ID>
CHEM021185

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C54H104O7/c1-48(2)40-34-28-22-16-10-7-13-19-25-31-37-43-59-51(55)46-54(58,53(57)61-45-39-33-27-21-15-9-12-18-24-30-36-42-50(5)6)47-52(56)60-44-38-32-26-20-14-8-11-17-23-29-35-41-49(3)4/h48-50,58H,7-47H2,1-6H3

> <INCHI_KEY>
COXJMKGEQAWXNP-UHFFFAOYSA-N

> <FORMULA>
C54H104O7

> <MOLECULAR_WEIGHT>
865.419

> <EXACT_MASS>
864.778205689

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
116.24133605390844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-tris(14-methylpentadecyl) 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
10.01

> <JCHEM_LOGP>
18.618514994

> <ALOGPS_LOGS>
-7.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.688605814069792

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818889505463387

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1902172056986435

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
257.03080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.83e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-tris(14-methylpentadecyl) 2-hydroxypropane-1,2,3-tricarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triisocetyl citrate

$$$$